24СʱÈÈÃŰæ¿éÅÅÐаñ    

Znn3bq.jpeg
²é¿´: 1156  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

mengsk

½ð³æ (ÖøÃûдÊÖ)

[ÇóÖú] gromacsÅܶ¯Á¦Ñ§Ê±£¬Ë®·Ö×ÓµÄÓ°Ïì

ÓÃgromacsÅܶ¯Á¦Ñ§£¬ÈÜÖÊÊÇ´øÒ»¸öÕýµçºÉµÄ¼¾ï§ÑΣ¬¼ÓÈë·´Àë×ÓÈçF-, Cl-, Br-, ƽºâºóÒõÀë×ÓÎü¸½ÔÚÈÜÖÊ·Ö×ÓÉÏ£»µ±¼ÓÈëÈܼÁË®ÒÔºó£¬ÒõÀë×Ó¾ÍÀ©É¢µ½Ë®ÏàÖÐÁË£¬¶ø²»ÄÜÎü¸½µ½ÈÜÖÊ·Ö×ÓÉÏ¡£¿´ÁËһϵçºÉ·Ö²¼£¬TIP3PË®·Ö×Ó£¨O -8.34, H 4.17, H 4.17£©£¬ÈÜÖÊ·Ö×ÓÉϵĵçºÉµÄÊýÖµÏà¶ÔË®µÄС£¨´ó¶¼ÊÇ -0.2, 0.2, -0.1, 0.1ÕâÑùµÄ½ÏСµÄÊýÖµ£©¡£Õâ¿ÉÄÜÊǵ¼ÖÂÒõÀë×Ó±»´øÓнϴ󾲵çºÉµÄË®À­µ½Ë®ÏàÖеÄÔ­Òò¡£¶øÎÒÏë×öµÄǡǡÊÇÒõÀë×Ó¶ÔÈÜÖʹ¹Ð͵ÄÓ°Ï죬ËùÒÔÕâ¸öÎÊÌâÊÇÎÒºÜÉËÄԽ²»ÖªµÀ¸ÃÈçºÎ´¦Àí£¿ÔøÏë¹ý¸Ä±äË®µÄµçºÉÖµ£¬µ«¾Ý˵ˮ·Ö×ÓÄ£Ð͵ĵçºÉ²»ÄÜËæ±ã¸Ä£¬¸ÄÁ˾Ͳ»ÊÇË®ÁË¡£ÇëÎʸ÷λ´óÏÀÓöµ½ÕâÀàÎÊÌâ¸ÃÈçºÎ´¦Àí£¿Ð»Ð»£¡
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Origin/Fortran

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

·Ü¶·ÖеÄСľ³æ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

²ÝÝ®Ã×ôÎ

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by mengsk at 2012-06-20 19:37:33
SPCE¼«ÐÔ¸ü´ó£¬ÄãÕâ´¿Êô¹àË®...

  à¸~
4Â¥2012-06-21 08:38:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

²ÝÝ®Ã×ôÎ

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
Óù½£½­ºþ: ½ð±Ò+1, ºÇºÇ 2012-06-20 21:08:32
»»Ë®Ä£ÐÍÊÔÊÔ¿©£¬SPC/E
2Â¥2012-06-20 16:56:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mengsk

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by ²ÝÝ®Ã×ôÎ at 2012-06-20 16:56:47
»»Ë®Ä£ÐÍÊÔÊÔ¿©£¬SPC/E

SPCE¼«ÐÔ¸ü´ó£¬ÄãÕâ´¿Êô¹àË®
·Ü¶·ÖеÄСľ³æ
3Â¥2012-06-20 19:37:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »¯Ñ§070300 Çóµ÷¼Á +13 ¹þ¹þ¹þ^_^ 2026-04-12 13/650 2026-04-12 22:57 by ÏëÑøÒ»Ö»Ë§Ë§µÄ¶
[¿¼ÑÐ] ÇóÖúµ÷¼Á£¬¿çµ÷ +12 XÊ®¸¦´çY 2026-04-11 12/600 2026-04-12 10:20 by zhouyuwinner
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤300Çóµ÷¼Á +39 Ф¿ªÎÄ 2026-04-09 43/2150 2026-04-12 01:30 by Çï¶¹²ËÑ¿
[¿¼ÑÐ] 22ר˶Çóµ÷¼Á +6 haoyunÉϰ¶ 2026-04-11 8/400 2026-04-11 23:21 by labixiaoqiao
[¿¼ÑÐ] 0860004 Çóµ÷¼Á 309·Ö +9 Yin DY 2026-04-08 9/450 2026-04-11 22:55 by dongdian1
[¿¼ÑÐ] µ÷¼Á +10 Ö»ÐðÀë±ð´Ç 2026-04-09 12/600 2026-04-11 20:57 by ÄæË®³Ë·ç
[¿¼ÑÐ] 352 Çóµ÷¼Á +6 yzion 2026-04-11 8/400 2026-04-11 16:24 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] Òѵ÷¼Á +18 ²ñ¿¤Ã¨_ 2026-04-09 19/950 2026-04-09 22:10 by ²ñ¿¤Ã¨_
[¿¼ÑÐ] ²ÄÁÏר˶(0856) 339·ÖÇóµ÷¼Á +9 ¹þ¹þ¹þ¶ì¹þ¹þ¹þ 2026-04-09 10/500 2026-04-09 20:01 by Orcid
[¿¼ÑÐ] ²ÄÁϹ¤³Ìµ÷¼Á +12 СÁõͬѧ߹߹ 2026-04-06 13/650 2026-04-09 17:07 by luoyongfeng
[¿¼ÑÐ] »¯Ñ§¹¤³ÌÓë¼¼Êõרҵһ־Ը¹þ¹¤³Ì 291·ÖBÇø ¹ú¼Ò¼¶´ó´´¸ºÔðÈË ÓÐÒ»×÷ÂÛÎÄ +13 Emmy~ 2026-04-09 13/650 2026-04-09 14:47 by onlyÖÜ
[¿¼ÑÐ] µ÷¼Á +12 ÔÂ@163.com 2026-04-08 12/600 2026-04-09 14:27 by rl1980
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +13 ÏàÐűػá¹ââÍòÕ 2026-04-06 16/800 2026-04-09 13:54 by ÐìÁ¼°×ü´óÏÀ
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©µ÷¼Á +7 awwwwwooooo 2026-04-09 7/350 2026-04-09 13:31 by ±±¼«159263
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶ 285Çóµ÷¼Á +26 Wisjxn 2026-04-07 26/1300 2026-04-08 14:42 by screening
[¿¼ÑÐ] Çóµ÷¼Á£¬ÏÖÔÚ»¹ÄÜÌîµÄ +3 Éϰ¶Ð¡Ó¨¼ÓÓÍ 2026-04-08 3/150 2026-04-08 14:30 by zhq0425
[¿¼ÑÐ] ÉúÎïÒ½Ò©µ÷¼Á£üSCIÖпÆÔºÈýÇøÒ»×÷+¶àÏî¿ÆÑгɹû +8 likangxing 2026-04-07 11/550 2026-04-08 00:02 by lys0704
[¿¼ÑÐ] 344Çóµ÷¼Á +11 κ×Óper 2026-04-07 11/550 2026-04-07 23:01 by JourneyLucky
[¿¼ÑÐ] ÉúÎïѧ363µ÷¼ÁÇóÖú +7 fanzhang6666 2026-04-06 9/450 2026-04-07 17:37 by lijunpoly
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ó¢¶þÊý¶þÇóµ÷¼Á +4 À¶¼ãƬ 2026-04-06 4/200 2026-04-07 12:30 by dongzh2009
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û